From owner-chemistry@ccl.net Sat Jan 10 05:40:00 2009 From: "Qing Shao shaoqingfly1981-*-gmail.com" To: CCL Subject: CCL: A postdoctoral research associate position at the University of Washin Message-Id: <-38411-090110053843-4134-8qr6LK2pNdjQWAzN30JV9g . server.ccl.net> X-Original-From: "Qing Shao" Date: Sat, 10 Jan 2009 05:38:39 -0500 Sent to CCL by: "Qing Shao" [shaoqingfly1981|-|gmail.com] A postdoctoral research associate position is available at the University of Washington, Seattle, working on molecular simulations of protein-surface interactions. A successful candidate should have extensive experience in one or more of these techniques, including molecular dynamics and Monte Carlo simulations, quantum mechanics, and force fields. Applications will be accepted before 3/15/09. Contact Shaoyi Jiang, Boeing-Roundhill Professor Department of Chemical Engineering Adjunct Professor of Bioengineering University of Washington Seattle, WA 98195 Email: wa.postdoc===gmail.com From owner-chemistry@ccl.net Sat Jan 10 13:56:00 2009 From: "David Turner d.turner**simcyp.com" To: CCL Subject: CCL: Molar volume Message-Id: <-38412-090110135433-28541-DX3AaX60eHsf+zB3Ps0h8A===server.ccl.net> X-Original-From: "David Turner" Date: Sat, 10 Jan 2009 13:54:29 -0500 Sent to CCL by: "David Turner" [d.turner/./simcyp.com] Hello all I'm looking for a list of the atomic parameters required to estimate molar volume via the LeBas (or similar) additive method. This would be for the typical atom types found in drug-like small molecules and could be atom or fragment-based. I realise there are many commercial packages available to do this but I don't have access to these at present and anyway want to create a look-up table of my own. The main use for molar volumes is for use in the Hayduk-Laudie equation for estimating aqueous diffusion coefficents for molecules in solution. Thanks David From owner-chemistry@ccl.net Sat Jan 10 21:36:00 2009 From: "Alan Shusterman alan###reed.edu" To: CCL Subject: CCL: transition states Message-Id: <-38413-090109205339-17233-lyLVK3CYjpJgBU3G27hiQw,+,server.ccl.net> X-Original-From: Alan Shusterman Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 09 Jan 2009 17:17:33 -0800 MIME-Version: 1.0 Sent to CCL by: Alan Shusterman [alan+/-reed.edu] Richard, You can find examples of transition state computations (with step-by-step instructions) in the Spartan 06 user's manual (look at p. 107 and following pages). The URL for the manual is: http://wavefun.com/products/windows/Spartan06/Spartan06Manual.pdf Or you can go to http://wavefun.com/support/sp_win/support_winD.html and select the second link ("Windows Tutorial and User's Guide") Best wishes, Alan Richard Tia richtiagha/gmail.com wrote: > Sent to CCL by: "Richard Tia" [richtiagh]|[gmail.com] > Hi everybody, > > Does any one knows the best way(step by step instructions) as to how to compute transition states of cycloaddition reactions using spartan'06 (windows version)? > > Thanks > Richard Tia > Email: richtiagh:gmail.com > > Department of Chemistry > KNUST, Kumasi > Ghana> > > > -- Alan Shusterman Chemistry Department Reed College Portland, OR 97202-8199 503-517-7699 http://academic.reed.edu/chemistry/alan/ "Nature doesn't make long speeches." Lao Tzu 23